Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors

Muralidharan, Ajay; Pratt, Lawrence R.; Hoffman, Gary G.; Chaudhari, Mangesh I.; Rempe, Susan B.

doi:10.1002/cssc.201800323

Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors

Journal Article · Thu May 03 00:00:00 EDT 2018 · ChemSusChem

DOI:https://doi.org/10.1002/cssc.201800323· OSTI ID:1474079

^[1]; ^[1]; ^[2]; ^[3]; ^[3]

Tulane Univ., New Orleans, LA (United States). Dept. of Chemical and Biomolecular Engineering
Elizabethtown College, PA (United States). Dept. of Chemistry and Biochemistry
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Biological and Engineering Sciences

In this paper, electrochemical double-layer capacitances of charged carbon nanotube (CNT) forests with tetraethyl ammonium tetrafluoro borate electrolyte in propylene carbonate are studied on the basis of molecular dynamics simulation. Direct molecular simulation of the filling of pore spaces of the forest is feasible even with realistic, small CNT spacings. The numerical solution of the Poisson equation based on the extracted average charge densities then yields a regular experimental dependence on the width of the pore spaces, in contrast to the anomalous pattern observed in experiments on other carbon materials and also in simulations on planar slot-like pores. The capacitances obtained have realistic magnitudes but are insensitive to electric potential differences between the electrodes in this model. This agrees with previous calculations on CNT forest supercapacitors, but not with experiments which have suggested electrochemical doping for these systems. Finally, those phenomena remain for further theory/modeling work.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Tulane Univ., New Orleans, LA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE Office of Science (SC); SNL Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: NA0003525; AC02-05CH11231

OSTI ID:: 1474079

Report Number(s):: SAND--2018-10191J; 667946

Journal Information:: ChemSusChem, Journal Name: ChemSusChem Journal Issue: 12 Vol. 11; ISSN 1864-5631

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

References (37)

A Review of Graphene-Based Electrochemical Microsupercapacitors Xiong, Guoping; Meng, Chuizhou; Reifenberger, Ronald G. Electroanalysis, Vol. 26, Issue 1 https://doi.org/10.1002/elan.201300238	journal	November 2013
GROMACS: Fast, flexible, and free Van Der Spoel, David; Lindahl, Erik; Hess, Berk Journal of Computational Chemistry, Vol. 26, Issue 16 https://doi.org/10.1002/jcc.20291	journal	January 2005
Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R. Topics in Current Chemistry Collections https://doi.org/10.1007/978-3-030-00593-1_3	book	January 2018
Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions Chaudhari, Mangesh I.; Muralidharan, Ajay; Pratt, Lawrence R. Topics in Current Chemistry, Vol. 376, Issue 2 https://doi.org/10.1007/s41061-018-0187-2	journal	February 2018
Electrochemical doping of single-walled carbon nanotubes in double layer capacitors studied by in situ Raman spectroscopy Ruch, P. W.; Hardwick, L. J.; Hahn, M. Carbon, Vol. 47, Issue 1 https://doi.org/10.1016/j.carbon.2008.08.023	journal	January 2009
Electrochemical doping of pure single-walled carbon nanotubes used as supercapacitor electrodes Kimizuka, Osamu; Tanaike, Osamu; Yamashita, Junya Carbon, Vol. 46, Issue 14 https://doi.org/10.1016/j.carbon.2008.08.026	journal	November 2008
Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations You, Xinli; Chaudhari, Mangesh I.; Rempe, Susan B. The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b09561	journal	November 2015
Molecular Insights into the Complex Relationship between Capacitance and Pore Morphology in Nanoporous Carbon-based Supercapacitors Pak, Alexander J.; Hwang, Gyeong S. ACS Applied Materials & Interfaces, Vol. 8, Issue 50 https://doi.org/10.1021/acsami.6b11192	journal	December 2016
Capacitive Energy Storage in Nanostructured Carbon–Electrolyte Systems Simon, P.; Gogotsi, Y. Accounts of Chemical Research, Vol. 46, Issue 5 https://doi.org/10.1021/ar200306b	journal	June 2012
Curvature Effect on the Capacitance of Electric Double Layers at Ionic Liquid/Onion-Like Carbon Interfaces Feng, Guang; Jiang, De-en; Cummings, Peter T. Journal of Chemical Theory and Computation, Vol. 8, Issue 3 https://doi.org/10.1021/ct200914j	journal	February 2012
Molecular Simulation of Electric Double-Layer Capacitors Based on Carbon Nanotube Forests Yang, Lu; Fishbine, Brian H.; Migliori, Albert Journal of the American Chemical Society, Vol. 131, Issue 34 https://doi.org/10.1021/ja9044554	journal	September 2009
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Molecular Insights into Carbon Nanotube Supercapacitors: Capacitance Independent of Voltage and Temperature Feng, Guang; Li, Song; Atchison, Jennifer S. The Journal of Physical Chemistry C, Vol. 117, Issue 18 https://doi.org/10.1021/jp403547k	journal	April 2013
Microstructure and Capacitance of the Electrical Double Layers at the Interface of Ionic Liquids and Planar Electrodes Feng, G.; Zhang, J. S.; Qiao, R. The Journal of Physical Chemistry C, Vol. 113, Issue 11 https://doi.org/10.1021/jp809900w	journal	February 2009
Supercapacitor Capacitance Exhibits Oscillatory Behavior as a Function of Nanopore Size Feng, Guang; Cummings, Peter T. The Journal of Physical Chemistry Letters, Vol. 2, Issue 22 https://doi.org/10.1021/jz201312e	journal	October 2011
Voltage Dependent Charge Storage Modes and Capacity in Subnanometer Pores Wu, Peng; Huang, Jingsong; Meunier, Vincent The Journal of Physical Chemistry Letters, Vol. 3, Issue 13 https://doi.org/10.1021/jz300506j	journal	June 2012
Oscillation of Capacitance inside Nanopores Jiang, De-en; Jin, Zhehui; Wu, Jianzhong Nano Letters, Vol. 11, Issue 12 https://doi.org/10.1021/nl202952d	journal	December 2011
Shape-engineerable and highly densely packed single-walled carbon nanotubes and their application as super-capacitor electrodes Futaba, Don N.; Hata, Kenji; Yamada, Takeo Nature Materials, Vol. 5, Issue 12 https://doi.org/10.1038/nmat1782	journal	November 2006
Materials for electrochemical capacitors Simon, Patrice; Gogotsi, Yury Nature Materials, Vol. 7, Issue 11 https://doi.org/10.1038/nmat2297	journal	November 2008
Molecular Insights into Aqueous NaCl Electrolytes Confined within Vertically-oriented Graphenes Bo, Zheng; Yang, Huachao; Zhang, Shuo Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep14652	journal	October 2015
Graphene-based materials for flexible supercapacitors Shao, Yuanlong; El-Kady, Maher F.; Wang, Lisa J. Chemical Society Reviews, Vol. 44, Issue 11 https://doi.org/10.1039/C4CS00316K	journal	January 2015
Carbon materials for supercapacitor application Frackowiak, Elzbieta Physical Chemistry Chemical Physics, Vol. 9, Issue 15 https://doi.org/10.1039/b618139m	journal	January 2007
Carbon-based materials as supercapacitor electrodes Zhang, Li Li; Zhao, X. S. Chemical Society Reviews, Vol. 38, Issue 9 https://doi.org/10.1039/b813846j	journal	January 2009
Capacitance in carbon pores of 0.7 to 15 nm: a regular pattern Centeno, Teresa A.; Sereda, Olha; Stoeckli, Fritz Physical Chemistry Chemical Physics, Vol. 13, Issue 27 https://doi.org/10.1039/c1cp20748b	journal	January 2011
A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations Kondrat, S.; Georgi, N.; Fedorov, M. V. Physical Chemistry Chemical Physics, Vol. 13, Issue 23 https://doi.org/10.1039/c1cp20798a	journal	January 2011
A review of molecular modelling of electric double layer capacitors Burt, Ryan; Birkett, Greg; Zhao, X. S. Physical Chemistry Chemical Physics, Vol. 16, Issue 14 https://doi.org/10.1039/c3cp55186e	journal	January 2014
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
Interfaces of propylene carbonate You, Xinli; Chaudhari, Mangesh I.; Pratt, Lawrence R. The Journal of Chemical Physics, Vol. 138, Issue 11 https://doi.org/10.1063/1.4794792	journal	March 2013
Evaluation of the constant potential method in simulating electric double-layer capacitors Wang, Zhenxing; Yang, Yang; Olmsted, David L. The Journal of Chemical Physics, Vol. 141, Issue 18 https://doi.org/10.1063/1.4899176	journal	November 2014
A molecular dynamics method for simulations in the canonical ensemble NosÉ, SH[Ubar]ICHI Molecular Physics, Vol. 100, Issue 1 https://doi.org/10.1080/00268970110089108	journal	January 2002
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer Chmiola, J. Science, Vol. 313, Issue 5794 https://doi.org/10.1126/science.1132195	journal	September 2006
AIMD Results for a Concentrated Solution of Tetra-ethylammonium Tetra-fluoroborate in Propylene Carbonate Zhang, W.; Pratt, L. R. ECS Transactions, Vol. 66, Issue 28 https://doi.org/10.1149/06628.0001ecst	journal	July 2015
Curvature effects in carbon nanomaterials: Exohedral versus endohedral supercapacitors Huang, Jingsong; Sumpter, Bobby G.; Meunier, Vincent Journal of Materials Research, Vol. 25, Issue 8 https://doi.org/10.1557/JMR.2010.0195	journal	August 2010
Evaluation of Constant Potential Method in Simulating Electric Double-Layer Capacitors Wang, Zhenxing; Yang, Yang; Olmsted, David L. arXiv https://doi.org/10.48550/arxiv.1408.0839	text	January 2014
Supercapacitors using Pure Single-walled Carbon Nanotubes Tanaike, Osamu; Futaba, Don N.; Hata, Kenji Carbon letters, Vol. 10, Issue 2 https://doi.org/10.5714/CL.2009.10.2.090	journal	June 2009

Similar Records

High-performance carbon nanotube-implanted mesoporous carbon spheres for supercapacitors with low series resistance

Journal Article · Mon Nov 14 23:00:00 EST 2011 · Materials Research Bulletin · OSTI ID:22210143

A core–shell structured nanocomposite of NiO with carbon nanotubes as positive electrode material of high capacitance for supercapacitors

Journal Article · Sun Feb 14 23:00:00 EST 2016 · Materials Research Bulletin · OSTI ID:22581426

Rational fabrication of carbon nanotubes arrays on porous nickel matrix as advanced electrode materials of supercapacitors

Journal Article · Sat Sep 15 00:00:00 EDT 2018 · Materials Research Bulletin · OSTI ID:22805174

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
carbon
molecular dynamics
nanotubes
pores
supercapacitors

Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors

Citation Formats

References (37)

Similar Records

Related Subjects